Characterization of NOx species adsorbed on BaO: Experiment and theory
Artikel i vetenskaplig tidskrift, 2004

Charged NO, species (x = 1,2,3) formed upon adsorption of NO2 on BaO are characterized by diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy and theoretical vibrational analysis using the density functional theory (DFT). Experiments at 30degreesC reveal nitrite formation. At T > 250degreesC, shifts associated with formation of nitrates are observed, indicating an interconversion of oxygen atoms among adsorbates. The theoretical study includes single and pairwise NO2 adsorption on (BaO)(9) clusters. As has been reported previously [Broqvist, P.; Panas, I.; Fridell, E.; Persson, H. J. Phys. Chem. B 2002, 106, 137], an additional energy gain is calculated for the second adsorbed NO2. A vibrational analysis of the investigated adsorption configurations supports the interpretation of nitrite to nitrate interconversion on the BaO surface. Moreover, the calculations demonstrate the sensitivity in the NO2 vibrational band splitting with respect to adsorption configuration.

REDUCTION CATALYST

STORAGE-REDUCTION

ADSORPTION

MECHANISM

MOLECULAR-DYNAMICS

CHEMISTRY

PT/BAO/AL2O3

SITU RAMAN-SPECTROSCOPY

NO(X) STORAGE

EARTH-METAL-OXIDES

Författare

Peter Broqvist

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik

Henrik Grönbeck

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik

Erik Fridell

Chalmers, Teknisk fysik

Kompetenscentrum katalys (KCK)

Itai Panas

Chalmers, Institutionen för oorganisk miljökemi

Journal of Physical Chemistry B

1520-6106 (ISSN) 1520-5207 (eISSN)

Vol. 108 11 3523-3530

Ämneskategorier

Fysik

Annan naturresursteknik

Kemi

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2017-10-07